# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/7c7a0b5c-f3b9-4013-8842-34a65ad973be/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [First-principles lattice thermal conductivity calculation for Ca(MgAs)2 / P-3m1 (164) / materials id 9564](https://mdr.nims.go.jp/datasets/5231edc8-5bd2-4ace-80a0-173b5f5d664c) ## Fulltext elements: [Mg, Ca, As]cutoff: 8.0pair_type: gaussianfeature_type: gtinvmodel_type: 3max_p: 2max_l: 8gtinv_order: 3gtinv_maxl: [8, 8]gtinv_sym: [0, 0]gtinv_version: 1electrostatic: 0mass: [24.31, 40.08, 74.92]n_pair_params: 11pair_params:- [1.0, 0.0]- [1.0, 0.7777777777777778]- [1.0, 1.5555555555555556]- [1.0, 2.3333333333333335]- [1.0, 3.111111111111111]- [1.0, 3.888888888888889]- [1.0, 4.666666666666667]- [1.0, 5.444444444444445]- [1.0, 6.222222222222222]- [1.0, 7.0]- [0.0, 0.0]n_type_pairs: 6type_pairs:- atom_type_pair: [0, 0] pair_params_indices: [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10]- atom_type_pair: [0, 1] pair_params_indices: [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10]- atom_type_pair: [0, 2] pair_params_indices: [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10]- atom_type_pair: [1, 1] pair_params_indices: [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10]- atom_type_pair: [1, 2] pair_params_indices: [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10]- atom_type_pair: [2, 2] pair_params_indices: [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10]type_full: 1type_indices: [0, 1, 2]n_coeffs: 38511coeffs: [4.901545277400422e+00, 5.189840158421015e+01, 9.015952711749218e-01, -5.728726041178675e+04, 8.952448135042442e-01, 2.725095387283031e+04, 1.916064483804167e+04, 0.000000000000000e+00, 9.322197297956752e+02, 0.000000000000000e+00, 2.764154653595902e+05, 0.000000000000000e+00, 1.254279793512534e+06, 4.029254019640236e+02, 1.771871148668739e+04, 0.000000000000000e+00, 0.000000000000000e+00, 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